ContaminantDB: beta-Betulenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:53:56 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030448

Identification

Common Name

beta-Betulenol

Class

Small Molecule

Description

beta-Betulenol is found in herbs and spices. beta-Betulenol is a constituent of essential oil of peppermint (Mentha piperita) and palmarosa (Cymbopogon martini).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Betulenol	Generator
Β-betulenol	Generator
6,10,10-Trimethyl-2-methylenebicyclo[7.2.0]undec-5-en-3-ol, 9ci	HMDB
bicyclo[7.2.0]Undec-5-en-3-ol, 6,10,10-trimethyl-2-methylene- (9ci)	HMDB
cis-beta-Betulenol	HMDB
D-beta-Betulenol	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Mass

220.351 g/mol

Monoisotopic Mass

220.183 g/mol

CAS Registry Number

487-87-6

IUPAC Name

[(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol

Traditional Name

[(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol

SMILES

CC1(C)CC2C1CC\C(CO)=C/CCC2=C

InChI Identifier

InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+

InChI Key

MGIQTXDHQJGPEZ-WUXMJOGZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Caryophyllane sesquiterpenoid
Sesquiterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.24	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.88	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.23 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-3910000000-8107e4b35387e37e32e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9180000000-bf2bcd16404c3e5ddd2c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0190000000-2ca32c9266e752482e1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1790000000-209eef708ba8a9de30f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9j-5900000000-b9dd6976ba40bf28d287	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-724a626b6b5f3f185f69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-0690000000-fed70dec04c670e96226	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0h2s-2910000000-0bb0a25cddeab82a5ba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-45c1bd47d837141ecf66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02or-0950000000-372110fda56ff5bf1935	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-1900000000-d84390b13450ffb2c7ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-bdc662250e2d23afb55d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-0940000000-4e8544d9fa6c75ea8521	Spectrum